Materials Data on Mn2FeSbO6 by Materials Project

Mn2FeSbO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with three equivalent FeO6 octahedra, corners with six equivalent SbO6 octahedra, edges with three equivalent MnO6 pentagonal pyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are three shorter (2.12 Å) and three longer (2.35 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with three equivalent SbO6 octahedra, corners with six equivalent FeO6 octahedra, edges with three equivalent MnO6 pentagonal pyramids, and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are three shorter (2.11 Å) and three longer (2.38 Å) Mn–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with nine MnO6 pentagonal pyramids, edges with three equivalent SbO6 octahedra, and a faceface with one MnO6 pentagonal pyramid. There is three shorter (1.98 Å) and three longer (2.01 Å) Fe–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with nine MnO6 pentagonal pyramids, edges with three equivalent FeO6 octahedra, and a faceface with one MnO6 pentagonal pyramid. There are three shorter (2.01 Å) and three longer (2.04 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Mn2+, one Fe3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Mn2+, one Fe3+, and one Sb5+ atom.

Mn₂FeSbO₆具有钛铁矿衍生结构（Ilmenite-derived structure），属于三角晶系R3空间群。其结构呈三维。存在两个不等价的Mn²+位点：
在第一个Mn²+位点中，Mn²+与六个O²-原子键合，形成扭曲的MnO₆五角锥；这些五角锥与三个等价FeO₆八面体共享顶点、与六个等价SbO₆八面体共享顶点、与三个等价MnO₆五角锥共享边，且与一个FeO₆八面体共享面。共享顶点的八面体倾斜角范围为43–60°。Mn–O键长包含三种较短键（2.12 Å）和三种较长键（2.35 Å）。
在第二个Mn²+位点中，Mn²+与六个O²-原子键合，形成扭曲的MnO₆五角锥；这些五角锥与三个等价SbO₆八面体共享顶点、与六个等价FeO₆八面体共享顶点、与三个等价MnO₆五角锥共享边，且与一个SbO₆八面体共享面。共享顶点的八面体倾斜角范围为42–62°。Mn–O键长包含三种较短键（2.11 Å）和三种较长键（2.38 Å）。

Fe³+与六个O²-原子键合形成FeO₆八面体；该八面体与九个MnO₆五角锥共享顶点、与三个等价SbO₆八面体共享边，且与一个MnO₆五角锥共享面。Fe–O键长包含三种较短键（1.98 Å）和三种较长键（2.01 Å）。

Sb⁵+与六个O²-原子键合形成SbO₆八面体；该八面体与九个MnO₆五角锥共享顶点、与三个等价FeO₆八面体共享边，且与一个MnO₆五角锥共享面。Sb–O键长包含三种较短键（2.01 Å）和三种较长键（2.04 Å）。

存在两个不等价的O²-位点：
在第一个O²-位点中，O²-以扭曲的跷跷板状几何结构与两个Mn²+、一个Fe³+及一个Sb⁵+原子键合；
在第二个O²-位点中，O²-同样以扭曲的跷跷板状几何结构与两个Mn²+、一个Fe³+及一个Sb⁵+原子键合。